Information card for entry 2241810

Structure parameters

• Chemical name: 4-[4-(Ethoxycarbonyl)piperazin-1-yl]benzoic acid
• Formula: C14 H18 N2 O4
• Calculated formula: C14 H18 N2 O4
• SMILES: OC(=O)c1ccc(N2CCN(CC2)C(=O)OCC)cc1
• Title of publication: Crystal structure of 4-[4-(ethoxycarbonyl)piperazin-1-yl]benzoic acid
• Authors of publication: Faizi, Md. Serajul Haque; Ahmad, Musheer; Golenya, Irina A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 9
• Pages of publication: 1267 - 1269
• a: 18.508 ± 0.005 Å
• b: 4.994 ± 0.005 Å
• c: 29.594 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2735 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.2016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes